 
data_cu_molan481_0m_a
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C9 H17 N O6' 
_chemical_formula_weight          235.23

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    9.6845(2)
_cell_length_b                    11.1866(2)
_cell_length_c                    20.2699(5)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2195.97(8)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used      9804
_cell_measurement_theta_min        4.51
_cell_measurement_theta_max       74.59
 
_exptl_crystal_description       'block'
_exptl_crystal_colour             'colorless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.423          
_exptl_crystal_F_000              1008
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.400
_exptl_crystal_size_mid           0.250
_exptl_crystal_size_min           0.120
_exptl_absorpt_coefficient_mu     1.026
_shelx_estimated_absorpt_T_min    0.684
_shelx_estimated_absorpt_T_max    0.887
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.6550  
_exptl_absorpt_correction_T_max   0.7538
_exptl_absorpt_process_details    'SADABS'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             30369
_diffrn_reflns_av_unetI/netI      0.0154
_diffrn_reflns_av_R_equivalents   0.0264
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -25
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          4.362
_diffrn_reflns_theta_max          74.583
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.993
_diffrn_measured_fraction_theta_full  0.995
_diffrn_reflns_Laue_measured_fraction_max    0.993
_diffrn_reflns_Laue_measured_fraction_full   0.995
_diffrn_reflns_point_group_measured_fraction_max   0.993
_diffrn_reflns_point_group_measured_fraction_full  0.996
_reflns_number_total              4453
_reflns_number_gt                 4365
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.755
_reflns_Friedel_fraction_max      0.992
_reflns_Friedel_fraction_full     0.998
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0359P)²+0.3176P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 1855 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.03(3)
_chemical_absolute_configuration  'ad'
_refine_ls_number_reflns          4453
_refine_ls_number_parameters      305
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0241
_refine_ls_R_factor_gt            0.0234
_refine_ls_wR_factor_ref          0.0604
_refine_ls_wR_factor_gt           0.0600
_refine_ls_goodness_of_fit_ref    1.089
_refine_ls_restrained_S_all       1.089
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
O1_1 O 0.39779(12) 0.64144(10) 0.42619(5) 0.0174(2) Uani 1 1 d . . . . .
O2_1 O 0.41632(12) 0.40239(10) 0.37862(5) 0.0169(2) Uani 1 1 d . . . . .
H2'_1 H 0.358(2) 0.3487(18) 0.3687(5) 0.025 Uiso 1 1 calc R U . . .
O3_1 O 0.26030(12) 0.26588(10) 0.45994(5) 0.0193(2) Uani 1 1 d . . . . .
H3'_1 H 0.2836(16) 0.197(2) 0.4719(9) 0.029 Uiso 1 1 calc R U . . .
O4_1 O 0.34757(11) 0.55713(10) 0.52942(5) 0.0163(2) Uani 1 1 d . . . . .
O5_1 O 0.05451(12) 0.52537(12) 0.56582(6) 0.0249(3) Uani 1 1 d . . . . .
H5'_1 H -0.014(2) 0.5081(13) 0.5418(12) 0.037 Uiso 1 1 calc R U . . .
O6_1 O 0.82329(11) 0.45567(9) 0.49774(5) 0.0177(2) Uani 1 1 d . . . . .
N1_1 N 0.66081(13) 0.52410(12) 0.42716(6) 0.0166(3) Uani 1 1 d . . . . .
H1'_1 H 0.6433 0.5594 0.3893 0.020 Uiso 1 1 calc R U . . .
C1_1 C 0.45142(15) 0.59477(14) 0.48501(7) 0.0159(3) Uani 1 1 d . . . . .
H1_1 H 0.5075 0.6584 0.5070 0.019 Uiso 1 1 calc R U . . .
C2_1 C 0.54623(15) 0.48957(14) 0.46931(7) 0.0157(3) Uani 1 1 d . . . . .
H2_1 H 0.5880 0.4645 0.5123 0.019 Uiso 1 1 calc R U . . .
C3_1 C 0.46776(16) 0.38119(13) 0.44345(7) 0.0154(3) Uani 1 1 d . . . . .
H3_1 H 0.5322 0.3114 0.4420 0.018 Uiso 1 1 calc R U . . .
C4_1 C 0.34834(16) 0.35145(13) 0.49045(7) 0.0149(3) Uani 1 1 d . . . . .
H4_1 H 0.3859 0.3179 0.5325 0.018 Uiso 1 1 calc R U . . .
C5_1 C 0.26181(15) 0.46213(13) 0.50525(7) 0.0146(3) Uani 1 1 d . . . . .
H5_1 H 0.2129 0.4886 0.4643 0.017 Uiso 1 1 calc R U . . .
C6_1 C 0.15728(17) 0.43621(15) 0.55907(8) 0.0211(3) Uani 1 1 d . . . . .
H6A_1 H 0.1118 0.3589 0.5494 0.025 Uiso 1 1 calc R U . . .
H6B_1 H 0.2066 0.4278 0.6016 0.025 Uiso 1 1 calc R U . . .
C7_1 C 0.3216(2) 0.74908(15) 0.43675(10) 0.0296(4) Uani 1 1 d . . . . .
H7A_1 H 0.2863 0.7786 0.3945 0.044 Uiso 1 1 calc R U . . .
H7B_1 H 0.3822 0.8095 0.4564 0.044 Uiso 1 1 calc R U . . .
H7C_1 H 0.2442 0.7330 0.4666 0.044 Uiso 1 1 calc R U . . .
C8_1 C 0.79166(15) 0.50381(13) 0.44419(7) 0.0141(3) Uani 1 1 d . . . . .
C9_1 C 0.90241(16) 0.54120(15) 0.39689(8) 0.0182(3) Uani 1 1 d . . . . .
H9A_1 H 0.8609 0.5854 0.3602 0.027 Uiso 1 1 calc R U . . .
H9B_1 H 0.9497 0.4702 0.3798 0.027 Uiso 1 1 calc R U . . .
H9C_1 H 0.9691 0.5925 0.4197 0.027 Uiso 1 1 calc R U . . .
O1_2 O 0.33456(11) 0.19874(9) 0.18689(5) 0.0139(2) Uani 1 1 d . . . . .
O2_2 O 0.31311(11) -0.04758(10) 0.21916(5) 0.0157(2) Uani 1 1 d . . . . .
H2'_2 H 0.319(2) -0.124(2) 0.2176(3) 0.024 Uiso 1 1 calc R U . . .
O3_2 O 0.12394(12) -0.06577(11) 0.32249(6) 0.0205(2) Uani 1 1 d . . . . .
H3'_2 H 0.104(2) -0.0805(15) 0.2875(12) 0.031 Uiso 1 1 calc R U . . .
O4_2 O 0.26250(10) 0.23778(9) 0.29512(5) 0.0138(2) Uani 1 1 d . . . . .
O5_2 O -0.03143(12) 0.28485(10) 0.30598(6) 0.0217(2) Uani 1 1 d . . . . .
H5'_2 H -0.115(3) 0.2637(10) 0.2994(10) 0.033 Uiso 1 1 calc R U . . .
O6_2 O 0.70663(10) 0.20222(10) 0.28499(5) 0.0157(2) Uani 1 1 d . . . . .
N1_2 N 0.56652(12) 0.06877(12) 0.23522(6) 0.0135(2) Uani 1 1 d . . . . .
H1'_2 H 0.5567 0.0138 0.2045 0.016 Uiso 1 1 calc R U . . .
C1_2 C 0.37528(14) 0.21263(13) 0.25280(7) 0.0131(3) Uani 1 1 d . . . . .
H1_2 H 0.4417 0.2809 0.2553 0.016 Uiso 1 1 calc R U . . .
C2_2 C 0.44909(14) 0.09978(13) 0.27660(7) 0.0127(3) Uani 1 1 d . . . . .
H2_2 H 0.4861 0.1174 0.3216 0.015 Uiso 1 1 calc R U . . .
C3_2 C 0.35184(15) -0.00687(13) 0.28340(7) 0.0131(3) Uani 1 1 d . . . . .
H3_2 H 0.4007 -0.0728 0.3072 0.016 Uiso 1 1 calc R U . . .
C4_2 C 0.22229(15) 0.02861(14) 0.32253(7) 0.0149(3) Uani 1 1 d . . . . .
H4_2 H 0.2507 0.0432 0.3693 0.018 Uiso 1 1 calc R U . . .
C5_2 C 0.15908(15) 0.14465(13) 0.29577(7) 0.0135(3) Uani 1 1 d . . . . .
H5_2 H 0.1251 0.1309 0.2498 0.016 Uiso 1 1 calc R U . . .
C6_2 C 0.04132(15) 0.19011(14) 0.33795(7) 0.0175(3) Uani 1 1 d . . . . .
H6A_2 H -0.0233 0.1236 0.3472 0.021 Uiso 1 1 calc R U . . .
H6B_2 H 0.0782 0.2191 0.3806 0.021 Uiso 1 1 calc R U . . .
C7_2 C 0.27483(18) 0.30583(15) 0.15992(8) 0.0211(3) Uani 1 1 d . . . . .
H7A_2 H 0.2647 0.2971 0.1121 0.032 Uiso 1 1 calc R U . . .
H7B_2 H 0.3351 0.3740 0.1695 0.032 Uiso 1 1 calc R U . . .
H7C_2 H 0.1840 0.3194 0.1798 0.032 Uiso 1 1 calc R U . . .
C8_2 C 0.68887(15) 0.12193(13) 0.24286(7) 0.0134(3) Uani 1 1 d . . . . .
C9_2 C 0.80541(16) 0.07685(15) 0.20072(8) 0.0191(3) Uani 1 1 d . . . . .
H9A_2 H 0.7686 0.0471 0.1588 0.029 Uiso 1 1 calc R U . . .
H9B_2 H 0.8532 0.0119 0.2237 0.029 Uiso 1 1 calc R U . . .
H9C_2 H 0.8704 0.1422 0.1922 0.029 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
O1_1 C1_1 1.4013(19) . ?
O1_1 C7_1 1.4281(19) . ?
O2_1 C3_1 1.4253(18) . ?
O2_1 H2'_1 0.85(2) . ?
O3_1 C4_1 1.4233(18) . ?
O3_1 H3'_1 0.84(3) . ?
O4_1 C1_1 1.4139(18) . ?
O4_1 C5_1 1.4350(17) . ?
O5_1 C6_1 1.416(2) . ?
O5_1 H5'_1 0.84(3) . ?
O6_1 C8_1 1.2498(18) . ?
N1_1 C8_1 1.333(2) . ?
N1_1 C2_1 1.4527(19) . ?
N1_1 H1'_1 0.8800 . ?
C1_1 C2_1 1.526(2) . ?
C1_1 H1_1 1.0000 . ?
C2_1 C3_1 1.524(2) . ?
C2_1 H2_1 1.0000 . ?
C3_1 C4_1 1.535(2) . ?
C3_1 H3_1 1.0000 . ?
C4_1 C5_1 1.525(2) . ?
C4_1 H4_1 1.0000 . ?
C5_1 C6_1 1.516(2) . ?
C5_1 H5_1 1.0000 . ?
C6_1 H6A_1 0.9900 . ?
C6_1 H6B_1 0.9900 . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 C9_1 1.498(2) . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
O1_2 C1_2 1.4016(17) . ?
O1_2 C7_2 1.4383(18) . ?
O2_2 C3_2 1.4295(17) . ?
O2_2 H2'_2 0.86(2) . ?
O3_2 C4_2 1.4220(19) . ?
O3_2 H3'_2 0.75(3) . ?
O4_2 C1_2 1.4169(16) . ?
O4_2 C5_2 1.4452(17) . ?
O5_2 C6_2 1.4282(19) . ?
O5_2 H5'_2 0.86(3) . ?
O6_2 C8_2 1.2511(18) . ?
N1_2 C8_2 1.3347(19) . ?
N1_2 C2_2 1.4551(18) . ?
N1_2 H1'_2 0.8800 . ?
C1_2 C2_2 1.529(2) . ?
C1_2 H1_2 1.0000 . ?
C2_2 C3_2 1.5262(19) . ?
C2_2 H2_2 1.0000 . ?
C3_2 C4_2 1.5366(19) . ?
C3_2 H3_2 1.0000 . ?
C4_2 C5_2 1.534(2) . ?
C4_2 H4_2 1.0000 . ?
C5_2 C6_2 1.5132(19) . ?
C5_2 H5_2 1.0000 . ?
C6_2 H6A_2 0.9900 . ?
C6_2 H6B_2 0.9900 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 C9_2 1.503(2) . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1_1 O1_1 C7_1 112.21(12) . . ?
C3_1 O2_1 H2'_1 109.5 . . ?
C4_1 O3_1 H3'_1 109.5 . . ?
C1_1 O4_1 C5_1 114.51(11) . . ?
C6_1 O5_1 H5'_1 109.5 . . ?
C8_1 N1_1 C2_1 121.92(13) . . ?
C8_1 N1_1 H1'_1 119.0 . . ?
C2_1 N1_1 H1'_1 119.0 . . ?
O1_1 C1_1 O4_1 112.89(12) . . ?
O1_1 C1_1 C2_1 109.44(12) . . ?
O4_1 C1_1 C2_1 109.34(12) . . ?
O1_1 C1_1 H1_1 108.4 . . ?
O4_1 C1_1 H1_1 108.4 . . ?
C2_1 C1_1 H1_1 108.4 . . ?
N1_1 C2_1 C3_1 112.97(12) . . ?
N1_1 C2_1 C1_1 112.16(13) . . ?
C3_1 C2_1 C1_1 112.65(12) . . ?
N1_1 C2_1 H2_1 106.1 . . ?
C3_1 C2_1 H2_1 106.1 . . ?
C1_1 C2_1 H2_1 106.1 . . ?
O2_1 C3_1 C2_1 111.04(12) . . ?
O2_1 C3_1 C4_1 110.18(12) . . ?
C2_1 C3_1 C4_1 109.56(12) . . ?
O2_1 C3_1 H3_1 108.7 . . ?
C2_1 C3_1 H3_1 108.7 . . ?
C4_1 C3_1 H3_1 108.7 . . ?
O3_1 C4_1 C5_1 107.60(12) . . ?
O3_1 C4_1 C3_1 109.11(12) . . ?
C5_1 C4_1 C3_1 111.11(12) . . ?
O3_1 C4_1 H4_1 109.7 . . ?
C5_1 C4_1 H4_1 109.7 . . ?
C3_1 C4_1 H4_1 109.7 . . ?
O4_1 C5_1 C6_1 106.40(11) . . ?
O4_1 C5_1 C4_1 110.52(12) . . ?
C6_1 C5_1 C4_1 110.68(12) . . ?
O4_1 C5_1 H5_1 109.7 . . ?
C6_1 C5_1 H5_1 109.7 . . ?
C4_1 C5_1 H5_1 109.7 . . ?
O5_1 C6_1 C5_1 113.84(13) . . ?
O5_1 C6_1 H6A_1 108.8 . . ?
C5_1 C6_1 H6A_1 108.8 . . ?
O5_1 C6_1 H6B_1 108.8 . . ?
C5_1 C6_1 H6B_1 108.8 . . ?
H6A_1 C6_1 H6B_1 107.7 . . ?
O1_1 C7_1 H7A_1 109.5 . . ?
O1_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
O1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
O6_1 C8_1 N1_1 122.09(13) . . ?
O6_1 C8_1 C9_1 120.05(13) . . ?
N1_1 C8_1 C9_1 117.86(13) . . ?
C8_1 C9_1 H9A_1 109.5 . . ?
C8_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
C8_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C1_2 O1_2 C7_2 112.52(11) . . ?
C3_2 O2_2 H2'_2 109.5 . . ?
C4_2 O3_2 H3'_2 109.5 . . ?
C1_2 O4_2 C5_2 113.37(10) . . ?
C6_2 O5_2 H5'_2 109.5 . . ?
C8_2 N1_2 C2_2 121.38(12) . . ?
C8_2 N1_2 H1'_2 119.3 . . ?
C2_2 N1_2 H1'_2 119.3 . . ?
O1_2 C1_2 O4_2 112.46(11) . . ?
O1_2 C1_2 C2_2 109.92(11) . . ?
O4_2 C1_2 C2_2 109.47(11) . . ?
O1_2 C1_2 H1_2 108.3 . . ?
O4_2 C1_2 H1_2 108.3 . . ?
C2_2 C1_2 H1_2 108.3 . . ?
N1_2 C2_2 C3_2 110.36(12) . . ?
N1_2 C2_2 C1_2 112.36(12) . . ?
C3_2 C2_2 C1_2 112.67(11) . . ?
N1_2 C2_2 H2_2 107.0 . . ?
C3_2 C2_2 H2_2 107.0 . . ?
C1_2 C2_2 H2_2 107.0 . . ?
O2_2 C3_2 C2_2 109.19(11) . . ?
O2_2 C3_2 C4_2 109.77(11) . . ?
C2_2 C3_2 C4_2 110.40(12) . . ?
O2_2 C3_2 H3_2 109.2 . . ?
C2_2 C3_2 H3_2 109.2 . . ?
C4_2 C3_2 H3_2 109.2 . . ?
O3_2 C4_2 C5_2 111.15(12) . . ?
O3_2 C4_2 C3_2 110.78(12) . . ?
C5_2 C4_2 C3_2 111.21(12) . . ?
O3_2 C4_2 H4_2 107.8 . . ?
C5_2 C4_2 H4_2 107.8 . . ?
C3_2 C4_2 H4_2 107.8 . . ?
O4_2 C5_2 C6_2 106.58(11) . . ?
O4_2 C5_2 C4_2 109.67(11) . . ?
C6_2 C5_2 C4_2 112.66(12) . . ?
O4_2 C5_2 H5_2 109.3 . . ?
C6_2 C5_2 H5_2 109.3 . . ?
C4_2 C5_2 H5_2 109.3 . . ?
O5_2 C6_2 C5_2 111.40(12) . . ?
O5_2 C6_2 H6A_2 109.3 . . ?
C5_2 C6_2 H6A_2 109.3 . . ?
O5_2 C6_2 H6B_2 109.3 . . ?
C5_2 C6_2 H6B_2 109.3 . . ?
H6A_2 C6_2 H6B_2 108.0 . . ?
O1_2 C7_2 H7A_2 109.5 . . ?
O1_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
O1_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
O6_2 C8_2 N1_2 121.41(13) . . ?
O6_2 C8_2 C9_2 121.71(13) . . ?
N1_2 C8_2 C9_2 116.83(13) . . ?
C8_2 C9_2 H9A_2 109.5 . . ?
C8_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C8_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
 
_refine_diff_density_max    0.204
_refine_diff_density_min   -0.171
_refine_diff_density_rms    0.040



